[Wien] uplapw1.error

[Peter Blaha]

w2web needs to know whether a particular example (session) is spin-polarized
or not. Usually it gets this information during initialization and stores that.

Apparently you have used w2web such that spin-polarization was switched on,
but later on you ran the scf cycle (maybe from the command line) without
spin-polarization.

In "Session Management" / Change info  you can unselect spin-polarization
and then continue with the xspec task.

SANJAY KUMAR SINGH schrieb:
> Respected Prof. P. Blaha Sir & all Wien2k users,
> Sir, I am trying to find X-ray spectra of TiC from TiC example folder
> which are given in wien2k package.When we select second step (x lapw1
> -up ) following error message are obtained.
> LAPW1 - Error
> 0.000u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> Then I check the error files which contain two files
> 1. dnlapw1.error
> 2. uplapw1.error
> In the first file message is
> Error in LAPW1
> and in the second file message is
> 'INILPW' - can't open unit: 18
> 'INILPW' - filename: TiC.vspup
> 'INILPW' - status: old form: formatted
> 'LAPW1' - INILPW aborted unsuccessfully.
> Sir, I am not able to find the solution for the above problem.
> Sir, may I requester you to kindly help me to get the X-ray spectra.I
> will be grateful to you for sparing your valuable time for me.
> ....looking forward to your answer very eagerly.
> With kind Regards and thanks
> 
> SANJAY KUMAR SINGH
> RESEARCH SCHOLAR
> CONDENSED MATTER THEORY GROUP
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR -474011 (M.P) INDIA
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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